(1s 2 2s 2 2p 1 3d 1 ) 3 D S 10+
F( r ) = Σ j C j S nl ( α j ,r) Y l,m ( r )
Table 3232.
N.V.Novikov // Wave Function Value Database;
http://cdfe.sinp.msu.ru/services/wftables/
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 3d- electron | |
| 1 | 3d | 3.828741 | .94466671 |
| 2 | 3d | 7.393028 | .03269608 |
| 3 | 4d | 3.324328 | .04612992 |
| 4 | 5d | 10.311328 | -.00191684 |
| 5 | 5d | 3.204485 | -.00837424 |
| 6 | 4d | 42.609694 | .00010134 |
| 7 | 5d | 59.564445 | -.00004270 |
| ORB.ENERGY,a.u. | -6.931500 | ||
| NORM | 1.000000 | < R > | .914010 | < R2 > | .959921 | < 1/R > | 1.286116 | < 1/R**2 > | 2.006339 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2p- electron | |
| 1 | 2p | 6.630831 | 1.09870369 |
| 2 | 3p | 8.244217 | -.11588398 |
| 3 | 2p | 16.021075 | .01241475 |
| 4 | 5p | 14.189887 | .00959197 |
| 5 | 4p | 12.049681 | -.00529358 |
| 6 | 5p | 21.681237 | .00347629 |
| 7 | 4p | 3.620501 | -.00026534 |
| ORB.ENERGY,a.u. | -19.466000 | ||
| NORM | 1.000000 | < R > | .368072 | < R2 > | .163910 | < 1/R > | 3.432406 | < 1/R**2 > | 15.932642 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 2s- electron | |
| 1 | 1s | 13.785188 | .37692938 |
| 2 | 2s | 6.086255 | -.80964025 |
| 3 | 3s | 8.854953 | -.28262765 |
| 4 | 4s | 30.004713 | .00118637 |
| 5 | 5s | 17.197689 | -.01007806 |
| 6 | 5s | 6.774088 | .01378186 |
| ORB.ENERGY,a.u. | -19.943000 | ||
| NORM | 1.000000 | < R > | .425768 | < R2 > | .212236 | < 1/R > | 3.449581 | < 1/R**2 > | 48.139358 |
| j | S nl j (α j ,r) | C j | |
| nl j | α j | 1s- electron | |
| 1 | 1s | 15.171751 | .93469602 |
| 2 | 1s | 23.747259 | .06293047 |
| 3 | 2s | 14.243308 | .02422961 |
| 4 | 3s | 22.687495 | -.00902241 |
| 5 | 4s | 18.968218 | -.01148759 |
| 6 | 5s | 40.724301 | .00074643 |
| 7 | 5s | 8.137485 | .00004384 |
| 8 | 3s | 69.404002 | -.00004099 |
| ORB.ENERGY,a.u. | -106.510000 |
| NORM | 1.000000 | < R > | .096361 | < R2 > | .012435 | < 1/R > | 15.647520 | < 1/R**2 > | 492.759874 |
Total Energy= -323.33081986 a.u.
Kinetic Energy= 323.31475783 a.u.
Potential Energy= -646.64557769 a.u.
Virial Ratio = -2.00004968